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1. Identifying metabolites from protein identifiers with P2M

2. AI for Chemical Space Gap Filling and Novel Compound Generation

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3. DEIMoS: an open-source tool for processing high-dimensional mass spectrometry data

4. SPECTRe: Substructure Processing, Enumeration, and Comparison Tool Resource: An efficient tool to encode all substructures of molecules represented in SMILES

5. A Validated Method for Predicting Small Molecule Ionization Sites using Gibb's Free Energies

6. Collision cross section specificity for small molecule identification workflows

7. Similarity Downselection: A Python implementation of a heuristic search algorithm for finding the set of the n most dissimilar items with an application in conformer sampling

8. Exploring the impacts of conformer selection methods on ion mobility collision cross section predictions

9. Quantum Chemistry Calculations for Metabolomics

11. Advancing Standards-Free Methods for the Identification of Small Molecules in Complex Samples

12. ISiCLE: A molecular collision cross section calculation pipeline for establishing large in silico reference libraries for compound identification

13. Optimizing colormaps with consideration for color vision deficiency to enable accurate interpretation of scientific data

21. Daylight-driven carbon exchange through a vertically structured microbial community

22. SPE-IMS-MS: An automated platform for sub-sixty second surveillance of endogenous metabolites and xenobiotics in biofluids

27. DEIMoS: An Open-Source Tool for Processing High-Dimensional Mass Spectrometry Data

29. Mass Spectrometry Adduct Calculator

30. Quantum Chemistry Calculations for Metabolomics

36. A Practical Guide to Metabolomics Software Development

40. Nitrogen Source Governs Community Carbon Metabolism in a Model Hypersaline Benthic Phototrophic Biofilm

42. Advancing Standards-Free Methods for the Identification of Small Molecules in Complex Samples

43. SLIM Ultrahigh Resolution Ion Mobility Spectrometry Separations of Isotopologues and Isotopomers Reveal Mobility Shifts due to Mass Distribution Changes

44. Evaluation of In Silico Multifeature Libraries for Providing Evidence for the Presence of Small Molecules in Synthetic Blinded Samples

45. ISiCLE: A Quantum Chemistry Pipeline for Establishing in Silico Collision Cross Section Libraries

47. Isolation of Tryptanthrin and Reassessment of Evidence for Its Isobaric Isostere Wrightiadione in Plants of the Wrightia Genus

49. Salmonella-Mediated Inflammation Eliminates Competitors for Fructose-Asparagine in the Gut